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BDBM50299120

E3L051417
Internal ID: BDB051417
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB051417/BDB051417.sdf
Basic Properties
Compound ID
E3L051417
Internal ID
BDB051417
Molecular formula
C22H21NO3
Molecular weight
347.414000
Exact mass
347.152144
XLogP
4.3734
TPSA
58.5600
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
26 / 3
Activity summary
EC50 unknown 1400.00000000 nM
2 activity record(s) imported
InChIKey
VRCBONSLAHZZTQ-UHFFFAOYSA-N
SMILES
O=C(O)C(Cc1ccccc1)Oc1ccc(CNc2ccccc2)cc1
Aliases
BDBM50299120 (preferred) rac-2-(4-Phenylaminomethyl-phenoxy)-3-phenyl-propanoic Acid (source_name) BDBM50299120 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50299120 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50299120 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50299120 Open - 10.1021/jm900941b PMID: 19775169
PubChem CID44481228 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C(Cc1ccccc1)Oc1ccc(CNc2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051417/BDB051417.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051417/BDB051417.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051417/BDB051417.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051417/BDB051417.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051417/BDB051417.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50299120 EC50 1400 nM Low DOI: 10.1021/jm900941b
PMID: 19775169 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50299120 EC50 9400 nM Low DOI: 10.1021/jm900941b
PMID: 19775169 		1